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Title: Materials Data on Li4FeBi(TeO6)2 by Materials Project

Abstract

Li4FeBi(TeO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There aremore » a spread of Bi–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Bi5+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2BiTe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share a cornercorner with one OLi2BiTe tetrahedra, corners with two equivalent OLi2FeTe trigonal pyramids, and an edgeedge with one OLi2BiTe tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776005
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4FeBi(TeO6)2; Bi-Fe-Li-O-Te
OSTI Identifier:
1304026
DOI:
10.17188/1304026

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li4FeBi(TeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304026.
Persson, Kristin, & Project, Materials. Materials Data on Li4FeBi(TeO6)2 by Materials Project. United States. doi:10.17188/1304026.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li4FeBi(TeO6)2 by Materials Project". United States. doi:10.17188/1304026. https://www.osti.gov/servlets/purl/1304026. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1304026,
title = {Materials Data on Li4FeBi(TeO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li4FeBi(TeO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Bi–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Bi5+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2BiTe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share a cornercorner with one OLi2BiTe tetrahedra, corners with two equivalent OLi2FeTe trigonal pyramids, and an edgeedge with one OLi2BiTe tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi5+, and one Te6+ atom.},
doi = {10.17188/1304026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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